(E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-N,2-dimethylpent-4-enamide

C44H58N2O5 — CID 102509510

About (E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-N,2-dimethylpent-4-enamide

(E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-N,2-dimethylpent-4-enamide (PubChem CID 102509510) has the molecular formula C44H58N2O5 and a molecular weight of 694.96 g/mol. Its IUPAC name is (E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-N,2-dimethylpent-4-enamide.

Molecular Properties

• Compound Name: (E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-N,2-dimethylpent-4-enamide
• PubChem CID: 102509510
• Molecular Formula: C44H58N2O5
• Molecular Weight: 694.96 g/mol
• Exact Mass: 694.43
• IUPAC Name: (E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-N,2-dimethylpent-4-enamide
• SMILES: C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)[C@@H](CC[C@H]2[C@](C)(/C=C/CC(C)C(=O)NC)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O
• InChI: InChI=1S/C44H58N2O5/c1-22(2)34-37(49)32-31-25(28-21-40(4,5)51-41(6,7)33(28)36(31)48)20-26-27-19-24-14-15-29-42(8,17-12-13-23(3)39(50)45-11)30(47)16-18-43(29,9)44(24,10)38(27)46(34)35(26)32/h12,17,20-21,23-24,29-30,33-34,36,47-48H,1,13-16,18-19H2,2-11H3,(H,45,50)/b17-12+/t23?,24-,29-,30-,33+,34-,36+,42-,43-,44+/m0/s1
• InChIKey: RNBXIUMIAMGNJY-CUYPZIOESA-N
• XLogP: 7.92
• TPSA: 100.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.96
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-N,2-dimethylpent-4-enamide?

The IUPAC name of (E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-N,2-dimethylpent-4-enamide (CID 102509510) is (E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-N,2-dimethylpent-4-enamide.

What is the SMILES notation for (E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-N,2-dimethylpent-4-enamide?

The canonical SMILES for (E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-N,2-dimethylpent-4-enamide is C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)[C@@H](CC[C@H]2[C@](C)(/C=C/CC(C)C(=O)NC)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O.

What is the InChIKey of (E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-N,2-dimethylpent-4-enamide?

The InChIKey is RNBXIUMIAMGNJY-CUYPZIOESA-N. The full InChI is InChI=1S/C44H58N2O5/c1-22(2)34-37(49)32-31-25(28-21-40(4,5)51-41(6,7)33(28)36(31)48)20-26-27-19-24-14-15-29-42(8,17-12-13-23(3)39(50)45-11)30(47)16-18-43(29,9)44(24,10)38(27)46(34)35(26)32/h12,17,20-21,23-24,29-30,33-34,36,47-48H,1,13-16,18-19H2,2-11H3,(H,45,50)/b17-12+/t23?,24-,29-,30-,33+,34-,36+,42-,43-,44+/m0/s1.

What are the key properties of (E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-N,2-dimethylpent-4-enamide?

(E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-N,2-dimethylpent-4-enamide has a molecular weight of 694.96 g/mol, XLogP of 7.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-N,2-dimethylpent-4-enamide is sourced from PubChem (CID 102509510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).